============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 6 0.900 7.998 1.969 50.317 -99.200 -91.000 HIS 8 0.900 1.136 7.719 47.568 -99.200 -91.000 HIS 22 0.900 8.005 20.196 33.574 -99.200 -91.000 TRP 32 1.040 21.463 32.183 28.956 -99.200 -91.000 TRP6 32 1.020 23.167 30.705 28.251 -99.200 -91.000 TYR 53 0.840 17.887 32.901 33.009 -99.200 -91.000 HIS 56 0.900 24.669 36.510 32.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a0aA1 MET 0 HA 0.02 -0.01 0.16 -0.75 4.52 3.94 1a0aA1 MET 0 HB2 0.01 0.04 0.08 -0.04 2.15 2.24 1a0aA1 MET 0 HB3 0.02 0.00 0.15 -0.04 2.03 2.16 1a0aA1 MET 0 HG2 0.01 0.05 0.05 -0.04 2.63 2.70 1a0aA1 MET 0 HG3 0.02 -0.07 0.07 -0.04 2.56 2.54 1a0aA1 MET 0 HE3 0.00 0.01 0.02 -0.04 2.10 2.10 1a0aA1 LYS 1 H 0.04 0.24 0.06 -0.55 8.42 8.20 1a0aA1 LYS 1 HA 0.05 0.09 0.42 -0.75 4.32 4.13 1a0aA1 LYS 1 HB2 0.11 -0.15 0.18 -0.04 1.87 1.96 1a0aA1 LYS 1 HB3 0.05 0.12 0.10 -0.04 1.79 2.02 1a0aA1 LYS 1 HG2 0.07 0.01 -0.05 -0.04 1.46 1.45 1a0aA1 LYS 1 HG3 0.13 -0.03 0.03 -0.04 1.46 1.55 1a0aA1 LYS 1 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 1a0aA1 LYS 1 HD3 0.03 0.09 0.06 -0.04 1.68 1.82 1a0aA1 LYS 1 HE2 0.02 0.04 0.01 -0.04 2.99 3.01 1a0aA1 LYS 1 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1a0aA1 ARG 2 H 0.07 0.40 -0.94 -0.55 8.46 7.44 1a0aA1 ARG 2 HA 0.21 0.06 0.32 -0.75 4.34 4.18 1a0aA1 ARG 2 HB2 0.05 0.10 0.04 -0.04 1.90 2.05 1a0aA1 ARG 2 HB3 0.06 0.03 0.20 -0.04 1.80 2.05 1a0aA1 ARG 2 HG2 0.02 0.04 0.01 -0.04 1.67 1.69 1a0aA1 ARG 2 HG3 0.00 0.01 -0.01 -0.04 1.67 1.63 1a0aA1 ARG 2 HD2 0.03 -0.21 -0.25 -0.04 3.22 2.76 1a0aA1 ARG 2 HD3 0.02 0.07 -0.06 -0.04 3.22 3.21 1a0aA1 GLU 3 H 0.13 0.32 -0.62 -0.55 8.60 7.89 1a0aA1 GLU 3 HA -0.04 0.12 0.44 -0.75 4.29 4.05 1a0aA1 GLU 3 HB2 -0.02 0.01 0.08 -0.04 2.09 2.11 1a0aA1 GLU 3 HB3 0.01 0.19 0.00 -0.04 1.99 2.16 1a0aA1 GLU 3 HG2 -0.02 0.01 0.00 -0.04 2.34 2.29 1a0aA1 GLU 3 HG3 0.00 0.08 -0.05 -0.04 2.34 2.33 1a0aA1 SER 4 H -0.02 0.14 0.07 -0.55 8.46 8.10 1a0aA1 SER 4 HA -0.09 0.13 0.44 -0.75 4.49 4.21 1a0aA1 SER 4 HB2 -0.00 0.03 0.07 -0.04 3.95 4.00 1a0aA1 SER 4 HB3 -0.03 0.04 0.13 -0.04 3.93 4.03 1a0aA1 HIS 5 H -0.00 0.60 0.03 -0.55 8.41 8.49 1a0aA1 HIS 5 HA 0.04 0.03 0.38 -0.75 4.63 4.32 1a0aA1 HIS 5 HB2 0.04 -0.03 0.04 -0.04 3.26 3.27 1a0aA1 HIS 5 HB3 0.02 0.04 0.09 -0.04 3.20 3.31 1a0aA1 HIS 5 HD2 0.02 -0.06 -0.36 -0.04 6.97 6.52 1a0aA1 HIS 5 HE1 0.01 0.06 -0.20 -0.04 7.75 7.57 1a0aA1 LYS 6 H -0.51 0.21 -0.74 -0.55 8.42 6.82 1a0aA1 LYS 6 HA -0.18 0.04 0.36 -0.75 4.32 3.79 1a0aA1 LYS 6 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.88 1a0aA1 LYS 6 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.69 1a0aA1 LYS 6 HG2 -0.13 0.01 0.10 -0.04 1.46 1.40 1a0aA1 LYS 6 HG3 -0.19 0.05 0.31 -0.04 1.46 1.59 1a0aA1 LYS 6 HD2 -0.05 0.03 0.12 -0.04 1.69 1.74 1a0aA1 LYS 6 HD3 -0.04 -0.04 0.04 -0.04 1.68 1.61 1a0aA1 LYS 6 HE2 -0.07 -0.02 -0.15 -0.04 2.99 2.71 1a0aA1 LYS 6 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1a0aA1 HIS 7 H 0.13 0.26 0.00 -0.55 8.41 8.26 1a0aA1 HIS 7 HA -0.00 -0.07 0.46 -0.75 4.63 4.26 1a0aA1 HIS 7 HB2 -0.00 -0.01 0.14 -0.04 3.26 3.35 1a0aA1 HIS 7 HB3 -0.00 0.07 0.14 -0.04 3.20 3.37 1a0aA1 HIS 7 HD2 0.00 -0.02 0.01 -0.04 6.97 6.93 1a0aA1 HIS 7 HE1 0.01 0.02 -0.08 -0.04 7.75 7.66 1a0aA1 ALA 8 H 0.18 0.81 -0.28 -0.55 8.40 8.56 1a0aA1 ALA 8 HA -0.14 0.01 0.34 -0.75 4.34 3.79 1a0aA1 ALA 8 HB3 0.14 -0.01 -0.01 -0.04 1.41 1.50 1a0aA1 GLU 9 H 0.01 0.76 -0.23 -0.55 8.60 8.60 1a0aA1 GLU 9 HA -0.01 0.11 0.51 -0.75 4.29 4.15 1a0aA1 GLU 9 HB2 0.04 0.07 0.13 -0.04 2.09 2.29 1a0aA1 GLU 9 HB3 -0.00 -0.16 0.22 -0.04 1.99 2.00 1a0aA1 GLU 9 HG2 0.01 0.01 0.02 -0.04 2.34 2.33 1a0aA1 GLU 9 HG3 -0.01 -0.05 -0.11 -0.04 2.34 2.13 1a0aA1 GLN 10 H -0.03 0.18 0.10 -0.55 8.47 8.17 1a0aA1 GLN 10 HA -0.04 0.00 0.45 -0.75 4.36 4.01 1a0aA1 GLN 10 HB2 -0.02 0.03 0.15 -0.04 2.15 2.27 1a0aA1 GLN 10 HB3 -0.03 0.04 0.16 -0.04 2.02 2.15 1a0aA1 GLN 10 HG2 -0.02 0.05 0.02 -0.04 2.40 2.41 1a0aA1 GLN 10 HG3 -0.02 0.04 -0.04 -0.04 2.39 2.33 1a0aA1 GLN 10 HE21 -0.04 0.03 -0.10 -0.04 6.97 6.82 1a0aA1 GLN 10 HE22 -0.03 0.05 -0.02 -0.04 7.69 7.65 1a0aA1 ALA 11 H -0.17 0.47 0.03 -0.55 8.40 8.18 1a0aA1 ALA 11 HA -0.08 -0.01 0.27 -0.75 4.34 3.76 1a0aA1 ALA 11 HB3 -0.40 0.02 0.06 -0.04 1.41 1.05 1a0aA1 ARG 12 H -0.12 0.19 -1.00 -0.55 8.46 6.98 1a0aA1 ARG 12 HA -0.06 0.06 0.78 -0.75 4.34 4.38 1a0aA1 ARG 12 HB2 -0.08 -0.04 0.09 -0.04 1.90 1.83 1a0aA1 ARG 12 HB3 -0.06 0.39 0.29 -0.04 1.80 2.38 1a0aA1 ARG 12 HG2 -0.03 -0.10 -0.06 -0.04 1.67 1.44 1a0aA1 ARG 12 HG3 -0.03 -0.07 0.08 -0.04 1.67 1.61 1a0aA1 ARG 12 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.11 1a0aA1 ARG 12 HD3 -0.03 0.22 0.10 -0.04 3.22 3.46 1a0aA1 ARG 13 H -0.06 0.35 0.38 -0.55 8.46 8.57 1a0aA1 ARG 13 HA -0.03 -0.01 0.34 -0.75 4.34 3.89 1a0aA1 ARG 13 HB2 -0.03 0.07 -0.23 -0.04 1.90 1.66 1a0aA1 ARG 13 HB3 -0.04 -0.06 0.18 -0.04 1.80 1.84 1a0aA1 ARG 13 HG2 -0.03 -0.02 -0.07 -0.04 1.67 1.50 1a0aA1 ARG 13 HG3 -0.03 0.01 0.01 -0.04 1.67 1.63 1a0aA1 ARG 13 HD2 -0.02 -0.03 -0.10 -0.04 3.22 3.03 1a0aA1 ARG 13 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.10 1a0aA1 ASN 14 H -0.05 0.86 -0.08 -0.55 8.53 8.72 1a0aA1 ASN 14 HA -0.05 -0.03 0.25 -0.75 4.76 4.17 1a0aA1 ASN 14 HB2 -0.03 -0.04 0.02 -0.04 2.88 2.79 1a0aA1 ASN 14 HB3 -0.03 0.02 0.02 -0.04 2.79 2.76 1a0aA1 ASN 14 HD21 -0.02 0.06 0.01 -0.04 7.03 7.04 1a0aA1 ASN 14 HD22 -0.01 -0.07 -0.03 -0.04 7.74 7.59 1a0aA1 ARG 15 H -0.03 0.38 -0.37 -0.55 8.46 7.88 1a0aA1 ARG 15 HA -0.02 0.00 0.37 -0.75 4.34 3.94 1a0aA1 ARG 15 HB2 -0.02 0.28 0.20 -0.04 1.90 2.31 1a0aA1 ARG 15 HB3 -0.02 -0.02 0.07 -0.04 1.80 1.79 1a0aA1 ARG 15 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.62 1a0aA1 ARG 15 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 1a0aA1 ARG 15 HD2 -0.01 0.04 0.06 -0.04 3.22 3.26 1a0aA1 ARG 15 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 1a0aA1 LEU 16 H -0.03 0.27 0.02 -0.55 8.37 8.08 1a0aA1 LEU 16 HA -0.03 -0.04 0.22 -0.75 4.35 3.75 1a0aA1 LEU 16 HB2 -0.03 -0.01 0.16 -0.04 1.64 1.72 1a0aA1 LEU 16 HB3 -0.03 0.11 0.15 -0.04 1.64 1.82 1a0aA1 LEU 16 HG -0.02 0.00 0.05 -0.04 1.64 1.62 1a0aA1 LEU 16 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.77 1a0aA1 LEU 16 HD23 -0.02 -0.02 0.10 -0.04 0.89 0.91 1a0aA1 ALA 17 H -0.06 0.38 -0.67 -0.55 8.40 7.50 1a0aA1 ALA 17 HA -0.12 0.01 0.41 -0.75 4.34 3.88 1a0aA1 ALA 17 HB3 -0.13 0.06 0.12 -0.04 1.41 1.42 1a0aA1 VAL 18 H -0.08 0.57 0.22 -0.55 8.24 8.40 1a0aA1 VAL 18 HA -0.04 0.00 0.45 -0.75 4.13 3.79 1a0aA1 VAL 18 HB 0.07 -0.02 0.11 -0.04 2.12 2.23 1a0aA1 VAL 18 HG13 -0.02 0.06 0.11 -0.04 0.97 1.08 1a0aA1 VAL 18 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.78 1a0aA1 ALA 19 H -0.03 0.80 -0.20 -0.55 8.40 8.42 1a0aA1 ALA 19 HA 0.01 -0.00 0.43 -0.75 4.34 4.02 1a0aA1 ALA 19 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.39 1a0aA1 LEU 20 H -0.03 0.57 -0.25 -0.55 8.37 8.10 1a0aA1 LEU 20 HA 0.01 -0.01 0.39 -0.75 4.35 3.98 1a0aA1 LEU 20 HB2 -0.05 0.32 0.33 -0.04 1.64 2.19 1a0aA1 LEU 20 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.55 1a0aA1 LEU 20 HG -0.02 0.08 -0.01 -0.04 1.64 1.65 1a0aA1 LEU 20 HD13 0.01 -0.05 -0.10 -0.04 0.93 0.75 1a0aA1 LEU 20 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1a0aA1 HIS 21 H 0.05 0.04 -0.23 -0.55 8.41 7.72 1a0aA1 HIS 21 HA -0.01 0.07 0.48 -0.75 4.63 4.41 1a0aA1 HIS 21 HB2 -0.00 -0.14 0.28 -0.04 3.26 3.36 1a0aA1 HIS 21 HB3 -0.00 -0.02 -0.01 -0.04 3.20 3.12 1a0aA1 HIS 21 HD2 -0.01 -0.00 -0.19 -0.04 6.97 6.73 1a0aA1 HIS 21 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.65 1a0aA1 GLU 22 H 0.08 1.00 0.22 -0.55 8.60 9.35 1a0aA1 GLU 22 HA 0.03 0.01 0.60 -0.75 4.29 4.18 1a0aA1 GLU 22 HB2 0.03 0.08 0.16 -0.04 2.09 2.32 1a0aA1 GLU 22 HB3 0.02 0.00 0.10 -0.04 1.99 2.08 1a0aA1 GLU 22 HG2 0.02 -0.01 0.08 -0.04 2.34 2.39 1a0aA1 GLU 22 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 1a0aA1 LEU 23 H 0.05 0.36 -0.53 -0.55 8.37 7.70 1a0aA1 LEU 23 HA 0.03 0.01 0.27 -0.75 4.35 3.90 1a0aA1 LEU 23 HB2 0.02 0.39 0.19 -0.04 1.64 2.20 1a0aA1 LEU 23 HB3 0.03 0.36 0.02 -0.04 1.64 2.00 1a0aA1 LEU 23 HG 0.00 -0.07 0.04 -0.04 1.64 1.57 1a0aA1 LEU 23 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 1a0aA1 LEU 23 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1a0aA1 ALA 24 H 0.04 0.18 -1.00 -0.55 8.40 7.07 1a0aA1 ALA 24 HA -0.02 0.06 0.75 -0.75 4.34 4.39 1a0aA1 ALA 24 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1a0aA1 SER 25 H 0.01 0.17 -0.02 -0.55 8.46 8.08 1a0aA1 SER 25 HA -0.02 0.07 0.51 -0.75 4.49 4.30 1a0aA1 SER 25 HB2 0.01 -0.02 0.05 -0.04 3.95 3.94 1a0aA1 SER 25 HB3 -0.01 -0.04 0.11 -0.04 3.93 3.95 1a0aA1 LEU 26 H 0.04 0.41 -0.13 -0.55 8.37 8.15 1a0aA1 LEU 26 HA 0.08 0.18 0.85 -0.75 4.35 4.70 1a0aA1 LEU 26 HB2 0.06 0.05 0.08 -0.04 1.64 1.80 1a0aA1 LEU 26 HB3 0.11 -0.02 0.19 -0.04 1.64 1.87 1a0aA1 LEU 26 HG 0.03 -0.03 0.00 -0.04 1.64 1.61 1a0aA1 LEU 26 HD13 0.05 0.00 0.01 -0.04 0.93 0.95 1a0aA1 LEU 26 HD23 0.03 0.04 -0.28 -0.04 0.89 0.64 1a0aA1 ILE 27 H 0.01 0.36 -0.65 -0.55 8.25 7.42 1a0aA1 ILE 27 HA -0.24 0.13 0.76 -0.75 4.18 4.08 1a0aA1 ILE 27 HB -0.07 -0.00 0.05 -0.04 1.89 1.83 1a0aA1 ILE 27 HG12 -0.15 -0.08 -0.55 -0.04 1.49 0.67 1a0aA1 ILE 27 HG13 -0.32 -0.04 -0.08 -0.04 1.21 0.74 1a0aA1 ILE 27 HG23 -0.03 0.08 -0.04 -0.04 0.93 0.90 1a0aA1 ILE 27 HD13 -0.11 -0.02 -0.04 -0.04 0.88 0.67 1a0aA1 PRO 28 HA -0.08 0.16 0.76 -0.51 4.44 4.77 1a0aA1 PRO 28 HB2 -0.00 -0.13 -0.05 -0.04 2.28 2.06 1a0aA1 PRO 28 HB3 -0.06 0.13 -0.01 -0.04 2.02 2.04 1a0aA1 PRO 28 HG2 -0.05 -0.05 0.13 -0.04 2.03 2.01 1a0aA1 PRO 28 HG3 -0.88 0.13 0.05 -0.04 2.03 1.30 1a0aA1 PRO 28 HD2 -0.67 0.04 0.15 -0.04 3.68 3.16 1a0aA1 PRO 28 HD3 -2.07 0.22 0.22 -0.04 3.65 1.98 1a0aA1 ALA 29 H -0.03 0.28 0.17 -0.55 8.40 8.28 1a0aA1 ALA 29 HA -0.00 0.08 0.37 -0.75 4.34 4.04 1a0aA1 ALA 29 HB3 -0.01 0.03 0.13 -0.04 1.41 1.52 1a0aA1 GLU 30 H 0.00 0.09 -0.15 -0.55 8.60 7.99 1a0aA1 GLU 30 HA -0.00 0.06 0.13 -0.75 4.29 3.72 1a0aA1 GLU 30 HB2 -0.00 -0.04 0.00 -0.04 2.09 2.01 1a0aA1 GLU 30 HB3 -0.03 0.06 -0.02 -0.04 1.99 1.96 1a0aA1 GLU 30 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.28 1a0aA1 GLU 30 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1a0aA1 TRP 31 H 0.13 0.32 -0.86 -0.55 7.97 7.02 1a0aA1 TRP 31 HA -0.09 0.08 0.59 -0.75 4.62 4.44 1a0aA1 TRP 31 HB2 -0.28 -0.06 0.14 -0.04 3.23 2.98 1a0aA1 TRP 31 HB3 -0.21 -0.01 0.23 -0.04 3.23 3.20 1a0aA1 TRP 31 HD1 -0.09 0.01 0.03 -0.04 7.22 7.13 1a0aA1 TRP 31 HE1 -0.09 0.07 -0.03 -0.04 10.20 10.10 1a0aA1 TRP 31 HE3 -0.06 0.07 -1.05 -0.04 7.59 6.50 1a0aA1 TRP 31 HZ2 0.08 0.08 -0.11 -0.04 7.44 7.45 1a0aA1 TRP 31 HZ3 -0.01 -0.06 -0.09 -0.04 7.13 6.93 1a0aA1 TRP 31 HH2 0.03 0.04 -0.13 -0.04 7.19 7.09 1a0aA1 LYS 32 H 0.30 0.36 0.15 -0.55 8.42 8.69 1a0aA1 LYS 32 HA 0.39 -0.10 0.36 -0.75 4.32 4.22 1a0aA1 LYS 32 HB2 0.08 0.16 0.11 -0.04 1.87 2.17 1a0aA1 LYS 32 HB3 0.07 -0.05 0.05 -0.04 1.79 1.81 1a0aA1 LYS 32 HG2 0.04 0.23 0.14 -0.04 1.46 1.84 1a0aA1 LYS 32 HG3 0.01 -0.10 0.03 -0.04 1.46 1.36 1a0aA1 LYS 32 HD2 -0.07 -0.05 0.05 -0.04 1.69 1.58 1a0aA1 LYS 32 HD3 -0.08 0.00 -0.04 -0.04 1.68 1.52 1a0aA1 LYS 32 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1a0aA1 LYS 32 HE3 0.02 0.04 0.01 -0.04 2.99 3.03 1a0aA1 GLN 33 H 0.07 0.20 -0.54 -0.55 8.47 7.66 1a0aA1 GLN 33 HA 0.04 0.00 0.35 -0.75 4.36 4.00 1a0aA1 GLN 33 HB2 -0.01 -0.06 0.02 -0.04 2.15 2.06 1a0aA1 GLN 33 HB3 -0.06 0.07 0.00 -0.04 2.02 1.99 1a0aA1 GLN 33 HG2 -0.02 0.03 -0.00 -0.04 2.40 2.36 1a0aA1 GLN 33 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.33 1a0aA1 GLN 33 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 1a0aA1 GLN 33 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 1a0aA1 GLN 34 H -0.06 0.67 -0.08 -0.55 8.47 8.45 1a0aA1 GLN 34 HA -0.12 0.01 0.43 -0.75 4.36 3.93 1a0aA1 GLN 34 HB2 -1.25 -0.10 -0.01 -0.04 2.15 0.75 1a0aA1 GLN 34 HB3 -0.50 -0.05 0.02 -0.04 2.02 1.45 1a0aA1 GLN 34 HG2 -0.57 -0.05 0.04 -0.04 2.40 1.78 1a0aA1 GLN 34 HG3 -0.68 0.28 0.18 -0.04 2.39 2.13 1a0aA1 GLN 34 HE21 -1.27 -0.01 -0.02 -0.04 6.97 5.62 1a0aA1 GLN 34 HE22 -1.00 -0.01 -0.02 -0.04 7.69 6.62 1a0aA1 ASN 35 H 0.73 -0.02 -0.26 -0.55 8.53 8.43 1a0aA1 ASN 35 HA 0.27 -0.03 0.35 -0.75 4.76 4.59 1a0aA1 ASN 35 HB2 0.09 -0.03 0.07 -0.04 2.88 2.97 1a0aA1 ASN 35 HB3 0.24 -0.10 0.04 -0.04 2.79 2.93 1a0aA1 ASN 35 HD21 0.04 -0.19 -0.12 -0.04 7.03 6.72 1a0aA1 ASN 35 HD22 0.06 0.39 -0.57 -0.04 7.74 7.58 1a0aA1 VAL 36 H 0.10 0.03 0.15 -0.55 8.24 7.98 1a0aA1 VAL 36 HA 0.05 0.06 0.47 -0.75 4.13 3.96 1a0aA1 VAL 36 HB 0.05 -0.07 0.15 -0.04 2.12 2.22 1a0aA1 VAL 36 HG13 0.03 -0.01 -0.24 -0.04 0.97 0.71 1a0aA1 VAL 36 HG23 0.03 0.01 0.06 -0.04 0.95 1.01 1a0aA1 SER 37 H 0.03 0.10 0.14 -0.55 8.46 8.19 1a0aA1 SER 37 HA 0.03 0.03 0.42 -0.75 4.49 4.22 1a0aA1 SER 37 HB2 0.02 -0.01 0.13 -0.04 3.95 4.05 1a0aA1 SER 37 HB3 0.02 -0.07 -0.03 -0.04 3.93 3.81 1a0aA1 ALA 38 H 0.01 0.05 0.20 -0.55 8.40 8.12 1a0aA1 ALA 38 HA 0.01 0.17 0.81 -0.75 4.34 4.58 1a0aA1 ALA 38 HB3 0.00 -0.01 0.14 -0.04 1.41 1.51 1a0aA1 ALA 39 H 0.00 0.08 0.12 -0.55 8.40 8.06 1a0aA1 ALA 39 HA 0.01 0.09 0.25 -0.75 4.34 3.93 1a0aA1 ALA 39 HB3 0.00 0.06 0.12 -0.04 1.41 1.55 1a0aA1 PRO 40 HA 0.00 0.09 0.57 -0.51 4.44 4.59 1a0aA1 PRO 40 HB2 0.00 0.04 0.16 -0.04 2.28 2.44 1a0aA1 PRO 40 HB3 0.00 0.05 0.10 -0.04 2.02 2.12 1a0aA1 PRO 40 HG2 0.01 0.03 0.14 -0.04 2.03 2.17 1a0aA1 PRO 40 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 1a0aA1 PRO 40 HD2 0.00 0.13 0.16 -0.04 3.68 3.93 1a0aA1 PRO 40 HD3 0.00 0.13 0.11 -0.04 3.65 3.86 1a0aA1 SER 41 H 0.00 0.32 0.22 -0.55 8.46 8.45 1a0aA1 SER 41 HA 0.01 0.33 1.10 -0.75 4.49 5.18 1a0aA1 SER 41 HB2 0.00 0.14 -0.20 -0.04 3.95 3.85 1a0aA1 SER 41 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 1a0aA1 LYS 42 H 0.01 0.24 0.14 -0.55 8.42 8.25 1a0aA1 LYS 42 HA 0.02 0.13 0.26 -0.75 4.32 3.97 1a0aA1 LYS 42 HB2 0.00 0.01 0.16 -0.04 1.87 2.00 1a0aA1 LYS 42 HB3 -0.01 0.02 0.20 -0.04 1.79 1.96 1a0aA1 LYS 42 HG2 -0.05 0.02 0.12 -0.04 1.46 1.50 1a0aA1 LYS 42 HG3 -0.04 0.04 0.06 -0.04 1.46 1.49 1a0aA1 LYS 42 HD2 -0.06 -0.02 0.04 -0.04 1.69 1.61 1a0aA1 LYS 42 HD3 -0.18 0.01 0.03 -0.04 1.68 1.50 1a0aA1 LYS 42 HE2 0.07 0.02 -0.04 -0.04 2.99 3.00 1a0aA1 LYS 42 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1a0aA1 ALA 43 H 0.00 0.41 -0.37 -0.55 8.40 7.90 1a0aA1 ALA 43 HA -0.01 0.17 0.72 -0.75 4.34 4.47 1a0aA1 ALA 43 HB3 -0.01 0.04 -0.23 -0.04 1.41 1.17 1a0aA1 THR 44 H -0.00 0.11 -0.01 -0.55 8.28 7.82 1a0aA1 THR 44 HA -0.01 0.14 0.58 -0.75 4.39 4.35 1a0aA1 THR 44 HB -0.01 0.04 0.14 -0.04 4.32 4.45 1a0aA1 THR 44 HG23 -0.00 0.02 -0.02 -0.04 1.22 1.18 1a0aA1 THR 45 H -0.01 0.18 -0.19 -0.55 8.28 7.71 1a0aA1 THR 45 HA -0.04 0.13 0.89 -0.75 4.39 4.62 1a0aA1 THR 45 HB -0.03 0.05 0.08 -0.04 4.32 4.38 1a0aA1 THR 45 HG23 -0.01 0.03 0.02 -0.04 1.22 1.23 1a0aA1 VAL 46 H -0.02 0.19 -0.14 -0.55 8.24 7.72 1a0aA1 VAL 46 HA -0.02 0.10 0.44 -0.75 4.13 3.90 1a0aA1 VAL 46 HB -0.01 0.19 0.14 -0.04 2.12 2.39 1a0aA1 VAL 46 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.84 1a0aA1 VAL 46 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 1a0aA1 GLU 47 H -0.03 0.11 -0.58 -0.55 8.60 7.56 1a0aA1 GLU 47 HA -0.03 0.05 0.28 -0.75 4.29 3.84 1a0aA1 GLU 47 HB2 -0.03 0.48 0.16 -0.04 2.09 2.66 1a0aA1 GLU 47 HB3 -0.04 -0.01 0.06 -0.04 1.99 1.96 1a0aA1 GLU 47 HG2 -0.01 -0.00 0.06 -0.04 2.34 2.34 1a0aA1 GLU 47 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.29 1a0aA1 ALA 48 H -0.07 0.05 -0.21 -0.55 8.40 7.62 1a0aA1 ALA 48 HA -0.21 -0.02 0.29 -0.75 4.34 3.65 1a0aA1 ALA 48 HB3 -0.16 0.05 0.16 -0.04 1.41 1.41 1a0aA1 ALA 49 H -0.07 0.54 -0.02 -0.55 8.40 8.30 1a0aA1 ALA 49 HA -0.02 -0.01 0.35 -0.75 4.34 3.90 1a0aA1 ALA 49 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1a0aA1 CYS 50 H -0.07 0.36 -0.68 -0.55 8.50 7.56 1a0aA1 CYS 50 HA -0.03 0.03 0.61 -0.75 4.58 4.44 1a0aA1 CYS 50 HB2 -0.04 0.15 0.15 -0.04 2.97 3.19 1a0aA1 CYS 50 HB3 -0.05 0.03 0.20 -0.04 2.97 3.11 1a0aA1 ARG 51 H -0.14 0.29 0.10 -0.55 8.46 8.16 1a0aA1 ARG 51 HA -0.05 -0.01 0.30 -0.75 4.34 3.83 1a0aA1 ARG 51 HB2 -0.48 0.29 0.31 -0.04 1.90 1.98 1a0aA1 ARG 51 HB3 -0.93 -0.04 -0.05 -0.04 1.80 0.75 1a0aA1 ARG 51 HG2 -0.12 0.02 0.06 -0.04 1.67 1.59 1a0aA1 ARG 51 HG3 -0.26 -0.04 0.02 -0.04 1.67 1.34 1a0aA1 ARG 51 HD2 0.12 -0.01 -0.04 -0.04 3.22 3.25 1a0aA1 ARG 51 HD3 0.05 -0.00 0.04 -0.04 3.22 3.26 1a0aA1 TYR 52 H -0.29 0.39 -0.10 -0.55 8.29 7.74 1a0aA1 TYR 52 HA -0.25 0.00 0.42 -0.75 4.56 3.98 1a0aA1 TYR 52 HB2 -0.47 -0.00 0.10 -0.04 3.06 2.65 1a0aA1 TYR 52 HB3 -0.18 0.01 0.14 -0.04 2.98 2.91 1a0aA1 TYR 52 HD2 -0.01 -0.01 0.10 -0.04 7.15 7.19 1a0aA1 TYR 52 HE2 0.06 0.49 0.17 -0.04 6.85 7.52 1a0aA1 ILE 53 H 0.00 0.34 -0.14 -0.55 8.25 7.91 1a0aA1 ILE 53 HA -0.13 -0.04 0.32 -0.75 4.18 3.57 1a0aA1 ILE 53 HB -0.03 0.35 0.37 -0.04 1.89 2.54 1a0aA1 ILE 53 HG12 -0.08 -0.07 0.05 -0.04 1.49 1.35 1a0aA1 ILE 53 HG13 -0.09 -0.05 0.12 -0.04 1.21 1.14 1a0aA1 ILE 53 HG23 -0.02 -0.03 -0.12 -0.04 0.93 0.71 1a0aA1 ILE 53 HD13 -0.02 0.01 0.04 -0.04 0.88 0.87 1a0aA1 ARG 54 H 0.01 0.93 0.08 -0.55 8.46 8.92 1a0aA1 ARG 54 HA 0.02 -0.07 0.40 -0.75 4.34 3.93 1a0aA1 ARG 54 HB2 0.05 0.12 0.03 -0.04 1.90 2.06 1a0aA1 ARG 54 HB3 0.05 -0.06 -0.01 -0.04 1.80 1.74 1a0aA1 ARG 54 HG2 0.00 0.02 -0.02 -0.04 1.67 1.64 1a0aA1 ARG 54 HG3 0.02 -0.06 -0.07 -0.04 1.67 1.52 1a0aA1 ARG 54 HD2 0.01 0.00 0.05 -0.04 3.22 3.25 1a0aA1 ARG 54 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19 1a0aA1 HIS 55 H 0.19 0.41 -0.55 -0.55 8.41 7.91 1a0aA1 HIS 55 HA 0.09 -0.03 0.40 -0.75 4.63 4.34 1a0aA1 HIS 55 HB2 0.29 -0.03 0.11 -0.04 3.26 3.59 1a0aA1 HIS 55 HB3 0.30 0.14 0.31 -0.04 3.20 3.91 1a0aA1 HIS 55 HD2 0.24 -0.03 -0.03 -0.04 6.97 7.11 1a0aA1 HIS 55 HE1 0.07 -0.05 -0.10 -0.04 7.75 7.63 1a0aA1 LEU 56 H 0.19 0.66 0.21 -0.55 8.37 8.88 1a0aA1 LEU 56 HA 0.23 -0.07 0.33 -0.75 4.35 4.09 1a0aA1 LEU 56 HB2 -0.14 0.04 0.02 -0.04 1.64 1.52 1a0aA1 LEU 56 HB3 -0.09 -0.05 0.03 -0.04 1.64 1.49 1a0aA1 LEU 56 HG -0.24 0.10 0.03 -0.04 1.64 1.49 1a0aA1 LEU 56 HD13 -1.27 -0.02 -0.06 -0.04 0.93 -0.46 1a0aA1 LEU 56 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 1a0aA1 GLN 57 H 0.03 0.32 -0.81 -0.55 8.47 7.47 1a0aA1 GLN 57 HA -0.00 -0.07 0.38 -0.75 4.36 3.92 1a0aA1 GLN 57 HB2 -0.00 0.14 0.23 -0.04 2.15 2.48 1a0aA1 GLN 57 HB3 -0.01 -0.12 0.07 -0.04 2.02 1.92 1a0aA1 GLN 57 HG2 -0.01 -0.13 0.02 -0.04 2.40 2.23 1a0aA1 GLN 57 HG3 -0.01 0.28 0.01 -0.04 2.39 2.64 1a0aA1 GLN 57 HE21 0.00 -0.20 0.13 -0.04 6.97 6.87 1a0aA1 GLN 57 HE22 0.01 1.13 0.40 -0.04 7.69 9.19 1a0aA1 GLN 58 H -0.03 0.25 0.12 -0.55 8.47 8.26 1a0aA1 GLN 58 HA -0.02 0.04 0.50 -0.75 4.36 4.12 1a0aA1 GLN 58 HB2 -0.08 0.06 0.23 -0.04 2.15 2.32 1a0aA1 GLN 58 HB3 -0.05 -0.07 0.17 -0.04 2.02 2.03 1a0aA1 GLN 58 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.35 1a0aA1 GLN 58 HG3 -0.03 0.04 0.10 -0.04 2.39 2.46 1a0aA1 GLN 58 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 1a0aA1 GLN 58 HE22 -0.05 0.03 0.05 -0.04 7.69 7.69 1a0aA1 ASN 59 H 0.01 0.65 0.14 -0.55 8.53 8.79 1a0aA1 ASN 59 HA 0.04 0.05 0.64 -0.75 4.76 4.74 1a0aA1 ASN 59 HB2 0.06 0.42 0.12 -0.04 2.88 3.44 1a0aA1 ASN 59 HB3 0.04 -0.07 0.17 -0.04 2.79 2.88 1a0aA1 ASN 59 HD21 0.10 -0.07 -0.00 -0.04 7.03 7.01 1a0aA1 ASN 59 HD22 0.09 0.08 0.05 -0.04 7.74 7.91 1a0aA1 GLY 60 H 0.02 0.22 0.16 -0.55 8.43 8.29 1a0aA1 GLY 60 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 1a0aA1 GLY 60 HA3 0.01 0.14 0.53 -0.51 4.01 4.18 1a0aA1 SER 61 H -0.01 0.15 -0.59 -0.55 8.46 7.47 1a0aA1 SER 61 HA -0.00 -0.02 0.31 -0.75 4.49 4.02 1a0aA1 SER 61 HB2 -0.02 0.01 -0.07 -0.04 3.95 3.83 1a0aA1 SER 61 HB3 -0.01 -0.02 -0.00 -0.04 3.93 3.86 1a0aA1 THR 62 H -0.00 0.16 0.10 -0.55 8.28 7.98 1a0aA1 THR 62 HA -0.01 0.17 0.55 -0.75 4.39 4.35 1a0aA1 THR 62 HB -0.00 -0.06 0.04 -0.04 4.32 4.26 1a0aA1 THR 62 HG23 -0.00 0.05 -0.15 -0.04 1.22 1.07